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Compile Data Set for Download or QSAR

Found 197 hits for UniProtKB: P22102   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50059331
PNG
((R)-2-({5-[2-(2-Amino-4-oxo-4,6,7,8-tetrahydro-3H-...)
Show SMILES Cc1cc(sc1CCC1CNc2nc(N)[nH]c(=O)c2S1)C(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C19H23N5O6S2/c1-8-6-12(16(27)22-10(18(29)30)3-5-13(25)26)32-11(8)4-2-9-7-21-15-14(31-9)17(28)24-19(20)23-15/h6,9-10H,2-5,7H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t9?,10-/m1/s1
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 2n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor .

J Med Chem 40: 2502-24 (1997)


Article DOI: 10.1021/jm9607459
BindingDB Entry DOI: 10.7270/Q29C6WJD
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50059333
PNG
((R)-2-({5-[2-(2-Amino-4-oxo-4,6,7,8-tetrahydro-3H-...)
Show SMILES Nc1nc2NCC(CCc3ccc(s3)C(=O)N[C@H](CCC(O)=O)C(O)=O)Sc2c(=O)[nH]1
Show InChI InChI=1S/C18H21N5O6S2/c19-18-22-14-13(16(27)23-18)31-9(7-20-14)2-1-8-3-5-11(30-8)15(26)21-10(17(28)29)4-6-12(24)25/h3,5,9-10H,1-2,4,6-7H2,(H,21,26)(H,24,25)(H,28,29)(H4,19,20,22,23,27)/t9?,10-/m1/s1
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 3n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor .

J Med Chem 40: 2502-24 (1997)


Article DOI: 10.1021/jm9607459
BindingDB Entry DOI: 10.7270/Q29C6WJD
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50059332
PNG
(2-{3-[2-(2-Amino-4-oxo-4,6,7,8-tetrahydro-3H-pyrim...)
Show SMILES Nc1nc2NCC(CCc3cccc(c3)C(=O)NC(CCC(O)=O)C(O)=O)Sc2c(=O)[nH]1
Show InChI InChI=1S/C20H23N5O6S/c21-20-24-16-15(18(29)25-20)32-12(9-22-16)5-4-10-2-1-3-11(8-10)17(28)23-13(19(30)31)6-7-14(26)27/h1-3,8,12-13H,4-7,9H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)
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 3.40n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor .

J Med Chem 40: 2502-24 (1997)


Article DOI: 10.1021/jm9607459
BindingDB Entry DOI: 10.7270/Q29C6WJD
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM22590
PNG
((2S)-2-[(4-{2-[(6R)-2-amino-4-oxo-1H,4H,5H,6H,7H,8...)
Show SMILES Nc1nc2NC[C@H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15+/m1/s1
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 6n/an/an/an/an/an/an/an/a



Hebei Medical University

Curated by ChEMBL


Assay Description
Inhibition of GARFTase (unknown origin)

Eur J Med Chem 115: 245-56 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.032
BindingDB Entry DOI: 10.7270/Q23J3H0D
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50059342
PNG
((S)-2-({5-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimi...)
Show SMILES Cc1cc(CCCSc2c(N)nc(N)[nH]c2=O)sc1C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C18H23N5O6S2/c1-8-7-9(3-2-6-30-13-14(19)22-18(20)23-16(13)27)31-12(8)15(26)21-10(17(28)29)4-5-11(24)25/h7,10H,2-6H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H5,19,20,22,23,27)/t10-/m0/s1
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 8.5n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor .

J Med Chem 40: 2502-24 (1997)


Article DOI: 10.1021/jm9607459
BindingDB Entry DOI: 10.7270/Q29C6WJD
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50126174
PNG
(CHEMBL3628346)
Show SMILES Nc1nc2[nH]c(CCCc3cc(cs3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C19H21N5O6S/c20-19-23-15-12(17(28)24-19)7-10(21-15)2-1-3-11-6-9(8-31-11)16(27)22-13(18(29)30)4-5-14(25)26/h6-8,13H,1-5H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t13-/m0/s1
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 9.10n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,80-dideazafolic acid measured every 1...

J Med Chem 58: 6938-59 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00801
BindingDB Entry DOI: 10.7270/Q2QJ7K3P
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50126172
PNG
(CHEMBL3628344)
Show SMILES Nc1nc2[nH]c(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)7-10(21-15)3-1-2-9-6-13(31-8-9)17(28)22-12(18(29)30)4-5-14(25)26/h6-8,12H,1-5H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1
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 13n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,80-dideazafolic acid measured every 1...

J Med Chem 58: 6938-59 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00801
BindingDB Entry DOI: 10.7270/Q2QJ7K3P
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50059337
PNG
((S)-2-({5-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimi...)
Show SMILES CCc1cc(CCCSc2c(N)nc(N)[nH]c2=O)sc1C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C19H25N5O6S2/c1-2-9-8-10(4-3-7-31-14-15(20)23-19(21)24-17(14)28)32-13(9)16(27)22-11(18(29)30)5-6-12(25)26/h8,11H,2-7H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H5,20,21,23,24,28)/t11-/m0/s1
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 14n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor .

J Med Chem 40: 2502-24 (1997)


Article DOI: 10.1021/jm9607459
BindingDB Entry DOI: 10.7270/Q29C6WJD
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50059330
PNG
((S)-2-({5-[2-(2-Amino-4-oxo-4,6,7,8-tetrahydro-3H-...)
Show SMILES Cc1cc(sc1CCC1CNc2nc(N)[nH]c(=O)c2S1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C19H23N5O6S2/c1-8-6-12(16(27)22-10(18(29)30)3-5-13(25)26)32-11(8)4-2-9-7-21-15-14(31-9)17(28)24-19(20)23-15/h6,9-10H,2-5,7H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t9?,10-/m0/s1
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 15n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor .

J Med Chem 40: 2502-24 (1997)


Article DOI: 10.1021/jm9607459
BindingDB Entry DOI: 10.7270/Q29C6WJD
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50059335
PNG
((S)-2-({5-[2-(2-Amino-4-oxo-4,6,7,8-tetrahydro-3H-...)
Show SMILES Nc1nc2NCC(CCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Sc2c(=O)[nH]1
Show InChI InChI=1S/C18H21N5O6S2/c19-18-22-14-13(16(27)23-18)31-9(7-20-14)2-1-8-3-5-11(30-8)15(26)21-10(17(28)29)4-6-12(24)25/h3,5,9-10H,1-2,4,6-7H2,(H,21,26)(H,24,25)(H,28,29)(H4,19,20,22,23,27)/t9?,10-/m0/s1
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 28n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor .

J Med Chem 40: 2502-24 (1997)


Article DOI: 10.1021/jm9607459
BindingDB Entry DOI: 10.7270/Q29C6WJD
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50059338
PNG
((S)-2-{[6-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimidin...)
Show SMILES Nc1nc(N)c(SCC2CCc3cc(sc3C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C19H23N5O6S2/c20-15-14(17(28)24-19(21)23-15)31-7-8-1-2-9-6-12(32-11(9)5-8)16(27)22-10(18(29)30)3-4-13(25)26/h6,8,10H,1-5,7H2,(H,22,27)(H,25,26)(H,29,30)(H5,20,21,23,24,28)/t8?,10-/m0/s1
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 30n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor .

J Med Chem 40: 2502-24 (1997)


Article DOI: 10.1021/jm9607459
BindingDB Entry DOI: 10.7270/Q29C6WJD
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM24693
PNG
(10-CF3CO-DDACTHF (5) | 10-CF3CO-DDACTHF, 2 | 2-({4...)
Show SMILES Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C22H24F3N5O7/c23-22(24,25)16(33)12(2-1-3-13-17(26)29-21(27)30-19(13)35)10-4-6-11(7-5-10)18(34)28-14(20(36)37)8-9-15(31)32/h4-7,12,14H,1-3,8-9H2,(H,28,34)(H,31,32)(H,36,37)(H5,26,27,29,30,35)
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 30 -43.1n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...

J Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM24693
PNG
(10-CF3CO-DDACTHF (5) | 10-CF3CO-DDACTHF, 2 | 2-({4...)
Show SMILES Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C22H24F3N5O7/c23-22(24,25)16(33)12(2-1-3-13-17(26)29-21(27)30-19(13)35)10-4-6-11(7-5-10)18(34)28-14(20(36)37)8-9-15(31)32/h4-7,12,14H,1-3,8-9H2,(H,28,34)(H,31,32)(H,36,37)(H5,26,27,29,30,35)
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 30n/an/an/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
Enzyme activity assays of recombinant hGAR Tfase and recombinant hAICAR Tfase were performed as previously described. Kinetics of the enzyme reaction...

Biochemistry 52: 5133-44 (2013)


Article DOI: 10.1021/bi4005182
BindingDB Entry DOI: 10.7270/Q2K93669
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM24693
PNG
(10-CF3CO-DDACTHF (5) | 10-CF3CO-DDACTHF, 2 | 2-({4...)
Show SMILES Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C22H24F3N5O7/c23-22(24,25)16(33)12(2-1-3-13-17(26)29-21(27)30-19(13)35)10-4-6-11(7-5-10)18(34)28-14(20(36)37)8-9-15(31)32/h4-7,12,14H,1-3,8-9H2,(H,28,34)(H,31,32)(H,36,37)(H5,26,27,29,30,35)
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 30n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GAR Tfase

J Med Chem 49: 2998-3002 (2006)


Article DOI: 10.1021/jm0601147
BindingDB Entry DOI: 10.7270/Q2VX0H9X
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50059341
PNG
((S)-2-({5-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimi...)
Show SMILES Cc1cc(sc1CCCSc1c(N)nc(N)[nH]c1=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C18H23N5O6S2/c1-8-7-11(15(26)21-9(17(28)29)4-5-12(24)25)31-10(8)3-2-6-30-13-14(19)22-18(20)23-16(13)27/h7,9H,2-6H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H5,19,20,22,23,27)/t9-/m0/s1
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 32n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor .

J Med Chem 40: 2502-24 (1997)


Article DOI: 10.1021/jm9607459
BindingDB Entry DOI: 10.7270/Q29C6WJD
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50059339
PNG
(2-{4-[2-(2-Amino-4-oxo-4,6,7,8-tetrahydro-3H-pyrim...)
Show SMILES Nc1nc2NCC(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Sc2c(=O)[nH]1
Show InChI InChI=1S/C20H23N5O6S/c21-20-24-16-15(18(29)25-20)32-12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,12-13H,3,6-9H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)
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 35n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor .

J Med Chem 40: 2502-24 (1997)


Article DOI: 10.1021/jm9607459
BindingDB Entry DOI: 10.7270/Q29C6WJD
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50059334
PNG
((S)-2-({5-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimi...)
Show SMILES Nc1nc(N)c(SCCCc2ccc(s2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C17H21N5O6S2/c18-13-12(15(26)22-17(19)21-13)29-7-1-2-8-3-5-10(30-8)14(25)20-9(16(27)28)4-6-11(23)24/h3,5,9H,1-2,4,6-7H2,(H,20,25)(H,23,24)(H,27,28)(H5,18,19,21,22,26)/t9-/m0/s1
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 35n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor .

J Med Chem 40: 2502-24 (1997)


Article DOI: 10.1021/jm9607459
BindingDB Entry DOI: 10.7270/Q29C6WJD
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50059340
PNG
((S)-2-{4-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimid...)
Show SMILES Nc1nc(N)c(SCCCc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C19H23N5O6S/c20-15-14(17(28)24-19(21)23-15)31-9-1-2-10-3-5-11(6-4-10)16(27)22-12(18(29)30)7-8-13(25)26/h3-6,12H,1-2,7-9H2,(H,22,27)(H,25,26)(H,29,30)(H5,20,21,23,24,28)/t12-/m0/s1
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 38n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor .

J Med Chem 40: 2502-24 (1997)


Article DOI: 10.1021/jm9607459
BindingDB Entry DOI: 10.7270/Q29C6WJD
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50534427
PNG
(CHEMBL4437824)
Show SMILES Nc1nc2[nH]c(CCNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C20H20N6O6/c21-20-25-16-13(18(30)26-20)9-12(23-16)7-8-22-11-3-1-10(2-4-11)17(29)24-14(19(31)32)5-6-15(27)28/h1-4,9,14,22H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H2,21,26,30)/t14-/m0/s1
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 59n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged human GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,8-dideazafolic acid measu...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM22590
PNG
((2S)-2-[(4-{2-[(6R)-2-amino-4-oxo-1H,4H,5H,6H,7H,8...)
Show SMILES Nc1nc2NC[C@H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15+/m1/s1
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 60 -41.4n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...

J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50005518
PNG
((S)-2-(4-(2-((R)-2-amino-4-oxo-1,4,5,6,7,8-hexahyd...)
Show SMILES Nc1nc2NCC(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12?,15-/m0/s1
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 60n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GAR Tfase

J Med Chem 49: 2998-3002 (2006)


Article DOI: 10.1021/jm0601147
BindingDB Entry DOI: 10.7270/Q2VX0H9X
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM22590
PNG
((2S)-2-[(4-{2-[(6R)-2-amino-4-oxo-1H,4H,5H,6H,7H,8...)
Show SMILES Nc1nc2NC[C@H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15+/m1/s1
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 60 -41.4n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...

J Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50534431
PNG
(CHEMBL4447805)
Show SMILES Nc1nc2[nH]c(CCOc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C20H19N5O7/c21-20-24-16-13(18(29)25-20)9-11(22-16)7-8-32-12-3-1-10(2-4-12)17(28)23-14(19(30)31)5-6-15(26)27/h1-4,9,14H,5-8H2,(H,23,28)(H,26,27)(H,30,31)(H2,21,25,29)/t14-/m0/s1
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 61n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged human GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,8-dideazafolic acid measu...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50534429
PNG
(CHEMBL4444011)
Show SMILES CC(=O)N(CCc1cc2c(nc(N)[nH]c2=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H22N6O7/c1-11(29)28(9-8-13-10-15-18(24-13)26-22(23)27-20(15)33)14-4-2-12(3-5-14)19(32)25-16(21(34)35)6-7-17(30)31/h2-5,10,16H,6-9H2,1H3,(H,25,32)(H,30,31)(H,34,35)(H2,23,27,33)/t16-/m0/s1
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 62n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged human GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,8-dideazafolic acid measu...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50354833
PNG
(AGF94 | CHEMBL1834488)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)8-9(21-15)2-1-3-10-4-6-13(31-10)17(28)22-12(18(29)30)5-7-14(25)26/h4,6,8,12H,1-3,5,7H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1
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 68n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged human GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,8-dideazafolic acid measu...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50354833
PNG
(AGF94 | CHEMBL1834488)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)8-9(21-15)2-1-3-10-4-6-13(31-10)17(28)22-12(18(29)30)5-7-14(25)26/h4,6,8,12H,1-3,5,7H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1
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 68n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,80-dideazafolic acid measured every 1...

J Med Chem 58: 6938-59 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00801
BindingDB Entry DOI: 10.7270/Q2QJ7K3P
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50534430
PNG
(CHEMBL4471269)
Show SMILES Nc1nc2[nH]c(CCN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H20N6O7/c22-21-25-17-14(19(32)26-21)9-12(23-17)7-8-27(10-28)13-3-1-11(2-4-13)18(31)24-15(20(33)34)5-6-16(29)30/h1-4,9-10,15H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H2,22,26,32)/t15-/m0/s1
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 99n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged human GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,8-dideazafolic acid measu...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50534426
PNG
(CHEMBL4553188)
Show SMILES Nc1nc2[nH]c(CCN(C(=O)C(F)(F)F)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C22H19F3N6O7/c23-22(24,25)20(38)31(8-7-11-9-13-16(27-11)29-21(26)30-18(13)35)12-3-1-10(2-4-12)17(34)28-14(19(36)37)5-6-15(32)33/h1-4,9,14H,5-8H2,(H,28,34)(H,32,33)(H,36,37)(H2,26,30,35)/t14-/m0/s1
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 122n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged human GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,8-dideazafolic acid measu...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM22590
PNG
((2S)-2-[(4-{2-[(6R)-2-amino-4-oxo-1H,4H,5H,6H,7H,8...)
Show SMILES Nc1nc2NC[C@H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15+/m1/s1
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 130n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the inhibition of recombinant human monofunctional Glycinamide ribonucleotide formyltransferase

Bioorg Med Chem Lett 3: 2657-2660 (1993)


Article DOI: 10.1016/S0960-894X(01)80736-8
BindingDB Entry DOI: 10.7270/Q2R49QPW
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50186739
PNG
((2S)-2-(4-(6-(2,4-diamino-6-oxo-1,6-dihydropyrimid...)
Show SMILES Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(cc2)C(=O)NC(CCc2nnn[nH]2)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C22H24F3N9O5/c23-22(24,25)16(35)12(2-1-3-13-17(26)29-21(27)30-19(13)37)10-4-6-11(7-5-10)18(36)28-14(20(38)39)8-9-15-31-33-34-32-15/h4-7,12,14H,1-3,8-9H2,(H,28,36)(H,38,39)(H,31,32,33,34)(H5,26,27,29,30,37)
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 130n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GAR Tfase

J Med Chem 49: 2998-3002 (2006)


Article DOI: 10.1021/jm0601147
BindingDB Entry DOI: 10.7270/Q2VX0H9X
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50171513
PNG
((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H23N5O6/c22-21-25-17-14(19(30)26-21)10-13(23-17)3-1-2-11-4-6-12(7-5-11)18(29)24-15(20(31)32)8-9-16(27)28/h4-7,10,15H,1-3,8-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t15-/m0/s1
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 160n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged human GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,8-dideazafolic acid measu...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM24686
PNG
(10-thiomethyl-DDACTHF, 10S-3 | 10S (7) | 2-({4-[(1...)
Show SMILES CS[C@@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H27N5O6S/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14?,15-/m0/s1
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 180 -38.6n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...

J Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM24685
PNG
(10-thiomethyl-DDACTHF, 10R-3 | 10R (8) | 2-({4-[(1...)
Show SMILES CS[C@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H27N5O6S/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14?,15-/m1/s1
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 180n/an/an/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
Enzyme activity assays of recombinant hGAR Tfase and recombinant hAICAR Tfase were performed as previously described. Kinetics of the enzyme reaction...

Biochemistry 52: 5133-44 (2013)


Article DOI: 10.1021/bi4005182
BindingDB Entry DOI: 10.7270/Q2K93669
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50534428
PNG
(CHEMBL4467936)
Show SMILES Nc1nc2[nH]c(CCSc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C20H19N5O6S/c21-20-24-16-13(18(29)25-20)9-11(22-16)7-8-32-12-3-1-10(2-4-12)17(28)23-14(19(30)31)5-6-15(26)27/h1-4,9,14H,5-8H2,(H,23,28)(H,26,27)(H,30,31)(H2,21,25,29)/t14-/m0/s1
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 201n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged human GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,8-dideazafolic acid measu...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM24685
PNG
(10-thiomethyl-DDACTHF, 10R-3 | 10R (8) | 2-({4-[(1...)
Show SMILES CS[C@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H27N5O6S/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14?,15-/m1/s1
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 210 -38.2n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...

J Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM24686
PNG
(10-thiomethyl-DDACTHF, 10S-3 | 10S (7) | 2-({4-[(1...)
Show SMILES CS[C@@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H27N5O6S/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14?,15-/m0/s1
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 210n/an/an/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
Enzyme activity assays of recombinant hGAR Tfase and recombinant hAICAR Tfase were performed as previously described. Kinetics of the enzyme reaction...

Biochemistry 52: 5133-44 (2013)


Article DOI: 10.1021/bi4005182
BindingDB Entry DOI: 10.7270/Q2K93669
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM18796
PNG
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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 380n/an/an/an/an/an/an/an/a



Institute of Theoretical Studies gGmbH

Curated by ChEMBL


Assay Description
Inhibition of GARFT

J Med Chem 53: 6539-49 (2010)


Article DOI: 10.1021/jm901869w
BindingDB Entry DOI: 10.7270/Q24J0F9S
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50374378
PNG
(CHEMBL257691)
Show SMILES Nc1nc(N)c(CCCC(C(=O)c2nc3ccccc3o2)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C28H28N6O8/c29-23-17(25(39)34-28(30)33-23)5-3-4-16(22(37)26-32-18-6-1-2-7-20(18)42-26)14-8-10-15(11-9-14)24(38)31-19(27(40)41)12-13-21(35)36/h1-2,6-11,16,19H,3-5,12-13H2,(H,31,38)(H,35,36)(H,40,41)(H5,29,30,33,34,39)/t16?,19-/m0/s1
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 600n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human glycinamide ribonucleotide transformylase

Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50059336
PNG
((S)-2-{3-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimid...)
Show SMILES Nc1nc(N)c(SCCCc2cccc(c2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C19H23N5O6S/c20-15-14(17(28)24-19(21)23-15)31-8-2-4-10-3-1-5-11(9-10)16(27)22-12(18(29)30)6-7-13(25)26/h1,3,5,9,12H,2,4,6-8H2,(H,22,27)(H,25,26)(H,29,30)(H5,20,21,23,24,28)/t12-/m0/s1
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 825n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor .

J Med Chem 40: 2502-24 (1997)


Article DOI: 10.1021/jm9607459
BindingDB Entry DOI: 10.7270/Q29C6WJD
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM24689
PNG
(10-methoxy-DDACTHF, 10R-8 | 2-({4-[(1R)-4-(2,4-dia...)
Show SMILES CO[C@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H27N5O7/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14?,15-/m1/s1
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 850 -34.8n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...

J Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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 1.00E+3n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged human GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,8-dideazafolic acid measu...

J Med Chem 59: 7856-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00594
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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 1.00E+3n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,80-dideazafolic acid measured every 1...

J Med Chem 58: 6938-59 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00801
BindingDB Entry DOI: 10.7270/Q2QJ7K3P
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM24691
PNG
(2-[(4-{2-[3-(2,4-diamino-6-oxo-1,6-dihydropyrimidi...)
Show SMILES Nc1nc(N)c(CCCC2(SCCCS2)c2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C23H29N5O6S2/c24-18-15(20(32)28-22(25)27-18)3-1-10-23(35-11-2-12-36-23)14-6-4-13(5-7-14)19(31)26-16(21(33)34)8-9-17(29)30/h4-7,16H,1-3,8-12H2,(H,26,31)(H,29,30)(H,33,34)(H5,24,25,27,28,32)
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 1.10E+3 -34.1n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...

J Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM24687
PNG
(10-hydroxy-DDACTHF, 10R-7 | 2-({4-[(1R)-4-(2,4-dia...)
Show SMILES Nc1nc(N)c(CCC[C@@H](O)c2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C20H25N5O7/c21-16-12(18(30)25-20(22)24-16)2-1-3-14(26)10-4-6-11(7-5-10)17(29)23-13(19(31)32)8-9-15(27)28/h4-7,13-14,26H,1-3,8-9H2,(H,23,29)(H,27,28)(H,31,32)(H5,21,22,24,25,30)/t13?,14-/m1/s1
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 1.10E+3 -34.1n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...

J Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM24690
PNG
(10-methoxy-DDACTHF, 10S-8 | 2-({4-[(1S)-4-(2,4-dia...)
Show SMILES CO[C@@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H27N5O7/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14?,15-/m0/s1
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 1.20E+3 -33.9n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...

J Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50024464
PNG
(2-{4-[Acetyl-(2-amino-4-oxo-3,4-dihydro-quinazolin...)
Show SMILES CC(=O)N(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H23N5O7/c1-12(29)28(11-13-2-7-17-16(10-13)21(33)27-23(24)26-17)15-5-3-14(4-6-15)20(32)25-18(22(34)35)8-9-19(30)31/h2-7,10,18H,8-9,11H2,1H3,(H,25,32)(H,30,31)(H,34,35)(H3,24,26,27,33)
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 1.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of GAR transformylase isolated from murine lymphoma cell line L5178Y

J Med Chem 29: 2117-9 (1986)


Article DOI: 10.1021/jm00160a056
BindingDB Entry DOI: 10.7270/Q20G3J5F
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM24688
PNG
(10-hydroxy-DDACTHF, 10S-7 | 2-({4-[(1S)-4-(2,4-dia...)
Show SMILES Nc1nc(N)c(CCC[C@H](O)c2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C20H25N5O7/c21-16-12(18(30)25-20(22)24-16)2-1-3-14(26)10-4-6-11(7-5-10)17(29)23-13(19(31)32)8-9-15(27)28/h4-7,13-14,26H,1-3,8-9H2,(H,23,29)(H,27,28)(H,31,32)(H5,21,22,24,25,30)/t13?,14-/m0/s1
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 1.40E+3 -33.5n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...

J Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM24692
PNG
(2-({4-[4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5...)
Show SMILES Nc1nc(N)c(CCCCc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C20H25N5O6/c21-16-13(18(29)25-20(22)24-16)4-2-1-3-11-5-7-12(8-6-11)17(28)23-14(19(30)31)9-10-15(26)27/h5-8,14H,1-4,9-10H2,(H,23,28)(H,26,27)(H,30,31)(H5,21,22,24,25,29)
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 1.70E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
Enzyme activity assays of recombinant hGAR Tfase and recombinant hAICAR Tfase were performed as previously described. Kinetics of the enzyme reaction...

Biochemistry 52: 5133-44 (2013)


Article DOI: 10.1021/bi4005182
BindingDB Entry DOI: 10.7270/Q2K93669
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM24692
PNG
(2-({4-[4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5...)
Show SMILES Nc1nc(N)c(CCCCc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C20H25N5O6/c21-16-13(18(29)25-20(22)24-16)4-2-1-3-11-5-7-12(8-6-11)17(28)23-14(19(30)31)9-10-15(26)27/h5-8,14H,1-4,9-10H2,(H,23,28)(H,26,27)(H,30,31)(H5,21,22,24,25,29)
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 1.70E+3 -33.0n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...

J Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50374303
PNG
(CHEMBL272112)
Show SMILES Nc1nc(N)c(CCCC(C(O)c2nc3ccccc3o2)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C28H30N6O8/c29-23-17(25(39)34-28(30)33-23)5-3-4-16(22(37)26-32-18-6-1-2-7-20(18)42-26)14-8-10-15(11-9-14)24(38)31-19(27(40)41)12-13-21(35)36/h1-2,6-11,16,19,22,37H,3-5,12-13H2,(H,31,38)(H,35,36)(H,40,41)(H5,29,30,33,34,39)/t16?,19-,22?/m0/s1
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 1.80E+3n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human glycinamide ribonucleotide transformylase

Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
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